FMO DATABASE

FMODB ID: 5N91Z

Calculation Name: 1WUE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WUE

Chain ID: A

ChEMBL ID:

UniProt ID: Q838J7

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6433926.613898
FMO2-HF: Nuclear repulsion	6287551.908904
FMO2-HF: Total energy	-146374.704994
FMO2-MP2: Total energy	-146804.624945

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:998:GLY)

Summations of interaction energy for fragment #1(A:998:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.309	-2.394	0.663	-1.824	-1.753	-0.004

Interaction energy analysis for fragmet #1(A:998:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1000	HIS	0	0.008	0.031	2.917	-1.675	1.178	0.664	-1.777	-1.739	-0.004
4	A	1001	MET	0	-0.053	-0.020	5.355	-0.355	-0.391	-0.001	-0.003	0.040	0.000
5	A	1002	ASN	0	-0.027	-0.014	7.921	0.492	0.492	0.000	0.000	0.000	0.000
6	A	1003	ILE	0	0.004	-0.011	9.389	0.014	0.014	0.000	0.000	0.000	0.000
7	A	1004	GLN	0	-0.011	0.003	12.915	0.106	0.106	0.000	0.000	0.000	0.000
8	A	1005	SER	0	-0.131	-0.069	15.158	0.058	0.058	0.000	0.000	0.000	0.000
9	A	1006	ILE	0	0.094	0.043	17.765	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	1007	GLU	-1	-0.835	-0.865	20.541	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	1008	THR	0	-0.017	-0.020	24.044	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	1009	TYR	0	0.033	0.010	26.418	0.011	0.011	0.000	0.000	0.000	0.000
13	A	1010	GLN	0	-0.014	-0.005	30.421	0.003	0.003	0.000	0.000	0.000	0.000
14	A	1011	VAL	0	-0.007	-0.017	32.489	0.006	0.006	0.000	0.000	0.000	0.000
15	A	1012	ARG	1	0.719	0.811	35.225	0.091	0.091	0.000	0.000	0.000	0.000
16	A	1013	LEU	0	0.018	0.024	37.006	0.001	0.001	0.000	0.000	0.000	0.000
17	A	1014	PRO	0	0.016	0.003	39.890	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1015	LEU	0	-0.033	-0.010	42.693	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	1016	LYS	1	0.786	0.880	44.844	0.103	0.103	0.000	0.000	0.000	0.000
20	A	1017	THR	0	-0.082	-0.051	47.214	0.004	0.004	0.000	0.000	0.000	0.000
21	A	1018	PRO	0	-0.015	0.001	47.537	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	1019	PHE	0	0.041	0.040	41.862	0.002	0.002	0.000	0.000	0.000	0.000
23	A	1020	VAL	0	-0.021	-0.022	47.699	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1021	THR	0	0.038	0.027	46.131	0.000	0.000	0.000	0.000	0.000	0.000
25	A	1022	SER	0	-0.013	-0.023	49.536	0.001	0.001	0.000	0.000	0.000	0.000
26	A	1023	TYR	0	-0.003	-0.005	47.007	0.003	0.003	0.000	0.000	0.000	0.000
27	A	1024	GLY	0	0.015	0.021	49.855	0.001	0.001	0.000	0.000	0.000	0.000
28	A	1025	ARG	1	0.817	0.894	49.640	0.059	0.059	0.000	0.000	0.000	0.000
29	A	1026	LEU	0	0.042	0.029	42.916	0.001	0.001	0.000	0.000	0.000	0.000
30	A	1027	GLU	-1	-0.858	-0.926	46.512	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	1028	GLU	-1	-0.823	-0.901	41.997	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	1029	LYS	1	0.803	0.911	36.196	0.123	0.123	0.000	0.000	0.000	0.000
33	A	1030	ALA	0	0.015	0.021	37.950	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	1031	PHE	0	-0.017	-0.025	32.206	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1032	ASP	-1	-0.742	-0.824	30.180	-0.124	-0.124	0.000	0.000	0.000	0.000
36	A	1033	LEU	0	0.011	0.008	27.711	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	1034	PHE	0	-0.002	-0.009	23.413	0.013	0.013	0.000	0.000	0.000	0.000
38	A	1035	VAL	0	0.005	-0.002	21.388	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	1036	ILE	0	-0.002	0.006	15.978	0.029	0.029	0.000	0.000	0.000	0.000
40	A	1037	THR	0	0.011	0.000	16.296	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	1038	ASP	-1	-0.723	-0.850	11.089	-1.172	-1.172	0.000	0.000	0.000	0.000
42	A	1039	GLU	-1	-0.798	-0.907	8.164	-1.890	-1.890	0.000	0.000	0.000	0.000
43	A	1040	GLN	0	-0.107	-0.047	8.351	0.274	0.274	0.000	0.000	0.000	0.000
44	A	1041	GLY	0	-0.019	0.005	12.551	0.100	0.100	0.000	0.000	0.000	0.000
45	A	1042	ASN	0	-0.075	-0.039	12.445	0.177	0.177	0.000	0.000	0.000	0.000
46	A	1043	GLN	0	-0.013	-0.026	15.951	0.019	0.019	0.000	0.000	0.000	0.000
47	A	1044	GLY	0	-0.003	0.015	18.121	0.005	0.005	0.000	0.000	0.000	0.000
48	A	1045	PHE	0	-0.047	-0.053	19.222	0.035	0.035	0.000	0.000	0.000	0.000
49	A	1046	GLY	0	0.048	0.026	22.816	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	1047	GLU	-1	-0.776	-0.864	24.619	-0.166	-0.166	0.000	0.000	0.000	0.000
51	A	1048	LEU	0	-0.032	0.002	28.117	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1049	VAL	0	0.014	-0.010	30.059	0.009	0.009	0.000	0.000	0.000	0.000
53	A	1050	ALA	0	0.018	0.028	33.046	0.008	0.008	0.000	0.000	0.000	0.000
54	A	1051	PHE	0	0.025	0.018	35.088	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1052	GLU	-1	-0.791	-0.878	38.295	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	1053	GLN	0	-0.038	-0.034	40.458	0.003	0.003	0.000	0.000	0.000	0.000
57	A	1054	PRO	0	-0.026	-0.005	41.346	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1055	ASP	-1	-0.892	-0.934	42.368	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	1056	TYR	0	-0.076	-0.069	37.606	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	1057	VAL	0	-0.002	-0.010	36.626	0.000	0.000	0.000	0.000	0.000	0.000
61	A	1058	GLN	0	0.053	0.023	36.866	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	1059	GLU	-1	-0.794	-0.872	32.798	-0.098	-0.098	0.000	0.000	0.000	0.000
63	A	1060	THR	0	0.040	0.026	35.928	0.000	0.000	0.000	0.000	0.000	0.000
64	A	1061	LEU	0	-0.048	-0.013	33.366	0.000	0.000	0.000	0.000	0.000	0.000
65	A	1062	VAL	0	0.044	0.007	33.929	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	1063	THR	0	-0.033	-0.024	34.766	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1064	GLU	-1	-0.757	-0.878	30.866	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	1065	ARG	1	0.871	0.901	29.883	0.101	0.101	0.000	0.000	0.000	0.000
69	A	1066	PHE	0	-0.013	0.001	29.698	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	1067	ILE	0	0.010	-0.004	28.144	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1068	ILE	0	-0.005	0.005	24.909	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	1069	GLN	0	0.001	0.003	25.017	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	1070	GLN	0	-0.085	-0.031	26.148	0.013	0.013	0.000	0.000	0.000	0.000
74	A	1071	HIS	0	0.001	-0.005	25.488	0.005	0.005	0.000	0.000	0.000	0.000
75	A	1072	LEU	0	-0.002	0.010	23.044	0.001	0.001	0.000	0.000	0.000	0.000
76	A	1073	ILE	0	0.028	0.011	20.341	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	1074	PRO	0	-0.033	-0.022	19.559	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	1075	LEU	0	0.032	0.017	19.314	0.007	0.007	0.000	0.000	0.000	0.000
79	A	1076	LEU	0	-0.037	-0.007	15.322	0.001	0.001	0.000	0.000	0.000	0.000
80	A	1077	LEU	0	-0.043	-0.031	15.010	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	1078	THR	0	-0.090	-0.049	15.083	0.040	0.040	0.000	0.000	0.000	0.000
82	A	1079	GLU	-1	-0.874	-0.942	11.445	0.213	0.213	0.000	0.000	0.000	0.000
83	A	1080	ALA	0	-0.061	-0.012	6.625	-0.110	-0.110	0.000	0.000	0.000	0.000
84	A	1081	ILE	0	-0.015	-0.016	7.484	-0.215	-0.215	0.000	0.000	0.000	0.000
85	A	1082	GLU	-1	-0.820	-0.891	4.296	-3.116	-3.018	0.000	-0.044	-0.054	0.000
86	A	1083	GLN	0	-0.026	-0.002	8.362	-0.234	-0.234	0.000	0.000	0.000	0.000
87	A	1084	PRO	0	0.042	0.021	11.981	0.110	0.110	0.000	0.000	0.000	0.000
88	A	1085	GLN	0	-0.031	-0.018	14.979	0.079	0.079	0.000	0.000	0.000	0.000
89	A	1086	GLU	-1	-0.795	-0.887	11.069	-0.482	-0.482	0.000	0.000	0.000	0.000
90	A	1087	VAL	0	0.012	0.012	15.463	0.053	0.053	0.000	0.000	0.000	0.000
91	A	1088	SER	0	-0.022	-0.031	17.449	0.035	0.035	0.000	0.000	0.000	0.000
92	A	1089	THR	0	-0.019	-0.011	18.060	0.034	0.034	0.000	0.000	0.000	0.000
93	A	1090	ILE	0	0.026	0.019	15.854	0.031	0.031	0.000	0.000	0.000	0.000
94	A	1091	PHE	0	-0.020	-0.025	19.214	0.020	0.020	0.000	0.000	0.000	0.000
95	A	1092	GLU	-1	-0.936	-0.955	22.425	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	1093	GLU	-1	-0.932	-0.966	22.986	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	1094	VAL	0	0.031	0.024	25.279	0.008	0.008	0.000	0.000	0.000	0.000
98	A	1095	LYS	1	0.826	0.909	27.468	0.039	0.039	0.000	0.000	0.000	0.000
99	A	1096	GLY	0	0.017	0.006	30.665	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1097	HIS	1	0.835	0.891	29.474	0.076	0.076	0.000	0.000	0.000	0.000
101	A	1098	TRP	0	0.037	0.034	28.781	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	1099	MET	0	0.013	0.010	28.254	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	1100	GLY	0	0.031	0.006	28.231	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	1101	LYS	1	0.823	0.918	24.503	0.103	0.103	0.000	0.000	0.000	0.000
105	A	1102	ALA	0	0.027	0.026	23.696	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	1103	ALA	0	-0.024	0.011	24.456	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	1104	LEU	0	-0.011	-0.001	20.766	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	1105	GLU	-1	-0.717	-0.857	19.638	-0.337	-0.337	0.000	0.000	0.000	0.000
109	A	1106	THR	0	-0.038	-0.050	19.670	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	1107	ALA	0	0.027	0.025	20.347	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	1108	ILE	0	0.023	0.013	14.254	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	1109	TRP	0	-0.018	-0.027	15.843	-0.114	-0.114	0.000	0.000	0.000	0.000
113	A	1110	ASP	-1	-0.741	-0.845	17.804	-0.485	-0.485	0.000	0.000	0.000	0.000
114	A	1111	LEU	0	-0.007	0.000	13.264	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	1112	TYR	0	-0.027	-0.034	10.903	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	1113	ALA	0	-0.035	-0.013	14.218	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	1114	LYS	1	0.796	0.881	16.810	0.443	0.443	0.000	0.000	0.000	0.000
118	A	1115	ARG	1	0.791	0.875	6.549	2.780	2.780	0.000	0.000	0.000	0.000
119	A	1116	GLN	0	-0.053	-0.026	10.216	-0.284	-0.284	0.000	0.000	0.000	0.000
120	A	1117	GLN	0	-0.090	-0.046	13.637	0.176	0.176	0.000	0.000	0.000	0.000
121	A	1118	LYS	1	0.870	0.932	16.901	0.602	0.602	0.000	0.000	0.000	0.000
122	A	1119	SER	0	0.024	0.009	19.321	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	1120	LEU	0	0.021	-0.014	20.350	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	1121	THR	0	-0.009	0.009	21.953	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1122	GLU	-1	-0.879	-0.925	20.988	-0.425	-0.425	0.000	0.000	0.000	0.000
126	A	1123	PHE	0	-0.028	-0.011	15.851	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	1124	PHE	0	-0.017	-0.011	20.927	0.018	0.018	0.000	0.000	0.000	0.000
128	A	1125	GLY	0	0.032	0.032	24.196	0.026	0.026	0.000	0.000	0.000	0.000
129	A	1126	PRO	0	-0.022	-0.028	25.698	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	1127	THR	0	-0.008	-0.002	27.218	0.005	0.005	0.000	0.000	0.000	0.000
131	A	1128	ARG	1	0.757	0.876	29.951	0.154	0.154	0.000	0.000	0.000	0.000
132	A	1129	ARG	1	0.971	0.973	29.918	0.214	0.214	0.000	0.000	0.000	0.000
133	A	1130	LYS	1	0.841	0.907	33.314	0.136	0.136	0.000	0.000	0.000	0.000
134	A	1131	ILE	0	0.016	0.013	34.389	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1132	PRO	0	0.000	0.018	37.772	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1133	VAL	0	-0.015	-0.021	38.853	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	1134	GLY	0	0.032	0.013	41.483	0.006	0.006	0.000	0.000	0.000	0.000
138	A	1135	ILE	0	-0.071	-0.021	44.177	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	1136	SER	0	0.008	-0.005	45.014	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1137	LEU	0	-0.046	-0.008	47.890	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1138	GLY	0	0.024	0.001	51.394	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1139	ILE	0	-0.003	0.005	52.824	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1140	GLN	0	-0.006	-0.009	56.093	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1141	GLU	-1	-0.838	-0.912	58.885	-0.046	-0.046	0.000	0.000	0.000	0.000
145	A	1142	ASP	-1	-0.868	-0.916	62.217	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	1143	LEU	0	0.044	0.020	61.486	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	1144	PRO	0	-0.011	-0.010	62.562	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1145	GLN	0	-0.057	-0.033	59.847	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	1146	LEU	0	0.007	0.009	56.105	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	1147	LEU	0	0.005	0.005	58.127	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	1148	LYS	1	0.950	0.970	59.327	0.056	0.056	0.000	0.000	0.000	0.000
152	A	1149	GLN	0	-0.009	-0.012	55.028	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	1150	VAL	0	0.031	0.017	54.348	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	1151	GLN	0	-0.054	-0.030	55.130	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1152	LEU	0	-0.044	-0.009	53.954	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	1153	ALA	0	-0.001	-0.004	51.003	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	1154	VAL	0	0.009	0.003	51.205	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	1155	GLU	-1	-0.911	-0.958	53.154	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	1156	LYS	1	0.893	0.952	49.810	0.078	0.078	0.000	0.000	0.000	0.000
160	A	1157	GLY	0	0.010	0.008	48.885	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	1158	TYR	0	-0.023	-0.021	44.603	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1159	GLN	0	-0.002	0.002	44.801	0.003	0.003	0.000	0.000	0.000	0.000
163	A	1160	ARG	1	0.775	0.872	43.044	0.099	0.099	0.000	0.000	0.000	0.000
164	A	1161	VAL	0	-0.014	-0.010	47.278	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1162	LYS	1	0.804	0.903	43.762	0.089	0.089	0.000	0.000	0.000	0.000
166	A	1163	LEU	0	0.031	0.015	48.923	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1164	LYS	1	0.827	0.906	48.466	0.068	0.068	0.000	0.000	0.000	0.000
168	A	1165	ILE	0	-0.038	-0.018	52.084	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1166	ARG	1	0.961	0.977	54.147	0.047	0.047	0.000	0.000	0.000	0.000
170	A	1167	PRO	0	0.068	0.027	56.762	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1168	GLY	0	-0.059	-0.014	59.732	0.002	0.002	0.000	0.000	0.000	0.000
172	A	1169	TYR	0	-0.051	-0.033	56.890	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1170	ASP	-1	-0.724	-0.846	57.783	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	1171	VAL	0	-0.046	-0.054	58.964	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1172	GLU	-1	-0.920	-0.949	61.354	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	1173	PRO	0	0.026	0.011	58.263	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1174	VAL	0	-0.004	0.000	55.872	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1175	ALA	0	0.009	0.012	58.460	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1176	LEU	0	0.009	0.009	61.666	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1177	ILE	0	-0.002	0.002	55.850	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1178	ARG	1	0.745	0.844	53.346	0.061	0.061	0.000	0.000	0.000	0.000
182	A	1179	GLN	0	-0.046	-0.023	59.226	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1180	HIS	0	-0.060	-0.034	61.318	0.002	0.002	0.000	0.000	0.000	0.000
184	A	1181	PHE	0	-0.012	-0.005	56.303	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1182	PRO	0	0.016	0.014	56.976	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1183	ASN	0	-0.005	-0.018	54.804	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1184	LEU	0	-0.011	0.020	51.325	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	1185	PRO	0	0.042	0.016	47.851	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1186	LEU	0	0.018	0.016	49.770	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1187	MET	0	-0.055	-0.005	43.588	0.002	0.002	0.000	0.000	0.000	0.000
191	A	1188	VAL	0	0.023	0.012	49.543	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1189	ASP	-1	-0.814	-0.905	46.421	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	1190	ALA	0	0.037	0.013	48.920	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1191	ASN	0	-0.009	0.009	46.700	0.004	0.004	0.000	0.000	0.000	0.000
195	A	1192	SER	0	-0.018	-0.023	48.147	0.001	0.001	0.000	0.000	0.000	0.000
196	A	1193	ALA	0	-0.062	-0.016	50.237	0.003	0.003	0.000	0.000	0.000	0.000
197	A	1194	TYR	0	-0.064	-0.056	53.469	0.001	0.001	0.000	0.000	0.000	0.000
198	A	1195	THR	0	-0.039	-0.048	54.176	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1196	LEU	0	0.040	0.015	55.126	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1197	ALA	0	-0.015	-0.007	56.966	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1198	ASP	-1	-0.801	-0.871	58.151	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	1199	LEU	0	0.017	0.023	56.888	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1200	PRO	0	0.008	-0.006	59.054	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1201	GLN	0	-0.037	-0.018	59.873	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1202	LEU	0	0.047	0.025	54.807	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1203	GLN	0	0.032	0.005	57.499	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1204	ARG	1	0.840	0.907	59.368	0.036	0.036	0.000	0.000	0.000	0.000
208	A	1205	LEU	0	0.041	0.015	55.233	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1206	ASP	-1	-0.761	-0.840	55.287	-0.051	-0.051	0.000	0.000	0.000	0.000
210	A	1207	HIS	0	-0.029	-0.012	57.170	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1208	TYR	0	0.024	0.023	57.377	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1209	GLN	0	-0.014	0.001	54.600	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1210	LEU	0	0.034	0.029	51.483	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1211	ALA	0	-0.034	-0.011	46.563	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1212	MET	0	-0.029	-0.021	42.917	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	1213	ILE	0	0.013	0.009	48.181	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1214	GLU	-1	-0.783	-0.888	42.715	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	1215	GLN	0	0.018	0.001	43.687	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1216	PRO	0	0.032	0.019	46.858	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1217	PHE	0	0.009	0.008	49.829	0.002	0.002	0.000	0.000	0.000	0.000
221	A	1218	ALA	0	0.045	0.023	48.791	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	1219	ALA	0	0.049	0.017	43.780	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	1220	ASP	-1	-0.884	-0.941	43.246	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	1221	ASP	-1	-0.745	-0.854	44.531	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	1222	PHE	0	-0.004	-0.002	39.591	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	1223	LEU	0	-0.044	-0.012	45.813	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1224	ASP	-1	-0.811	-0.915	49.269	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	1225	HIS	0	-0.043	-0.041	47.628	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1226	ALA	0	0.002	0.013	47.845	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1227	GLN	0	-0.128	-0.067	49.527	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1228	LEU	0	0.026	0.004	52.068	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1229	GLN	0	-0.009	-0.009	47.723	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	1230	ARG	1	0.864	0.929	49.577	0.040	0.040	0.000	0.000	0.000	0.000
234	A	1231	GLU	-1	-0.941	-0.954	53.410	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	1232	LEU	0	-0.041	-0.006	52.582	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1233	LYS	1	0.816	0.898	53.292	0.045	0.045	0.000	0.000	0.000	0.000
237	A	1234	THR	0	-0.067	-0.052	50.799	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	1235	ARG	1	0.798	0.901	43.332	0.078	0.078	0.000	0.000	0.000	0.000
239	A	1236	ILE	0	0.036	0.020	46.422	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1237	CYS	0	-0.071	-0.018	42.404	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	1238	LEU	0	0.048	0.016	41.389	0.004	0.004	0.000	0.000	0.000	0.000
242	A	1239	ASP	-1	-0.702	-0.802	39.121	-0.106	-0.106	0.000	0.000	0.000	0.000
243	A	1240	GLU	-1	-0.857	-0.941	38.619	-0.081	-0.081	0.000	0.000	0.000	0.000
244	A	1241	ASN	0	-0.034	-0.019	38.813	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	1242	ILE	0	-0.056	-0.018	35.209	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1243	ARG	1	0.776	0.844	33.136	0.088	0.088	0.000	0.000	0.000	0.000
247	A	1244	SER	0	-0.034	-0.039	30.658	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	1245	LEU	0	0.032	0.010	29.462	0.006	0.006	0.000	0.000	0.000	0.000
249	A	1246	LYS	1	0.912	0.942	31.413	0.069	0.069	0.000	0.000	0.000	0.000
250	A	1247	ASP	-1	-0.771	-0.854	33.856	-0.077	-0.077	0.000	0.000	0.000	0.000
251	A	1248	CYS	0	-0.012	0.001	34.445	0.002	0.002	0.000	0.000	0.000	0.000
252	A	1249	GLN	0	-0.001	0.003	32.958	0.007	0.007	0.000	0.000	0.000	0.000
253	A	1250	VAL	0	-0.016	0.001	37.174	0.005	0.005	0.000	0.000	0.000	0.000
254	A	1251	ALA	0	0.040	0.008	39.799	0.004	0.004	0.000	0.000	0.000	0.000
255	A	1252	LEU	0	-0.034	-0.007	39.447	0.003	0.003	0.000	0.000	0.000	0.000
256	A	1253	ALA	0	-0.025	-0.018	41.166	0.003	0.003	0.000	0.000	0.000	0.000
257	A	1254	LEU	0	-0.029	-0.008	42.865	0.004	0.004	0.000	0.000	0.000	0.000
258	A	1255	GLY	0	0.009	0.008	44.794	0.003	0.003	0.000	0.000	0.000	0.000
259	A	1256	SER	0	-0.054	-0.054	43.963	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1257	CYS	0	-0.084	-0.033	41.650	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1258	ARG	1	0.889	0.941	43.695	0.057	0.057	0.000	0.000	0.000	0.000
262	A	1259	SER	0	-0.032	-0.032	41.365	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	1260	ILE	0	0.050	0.011	36.033	0.004	0.004	0.000	0.000	0.000	0.000
264	A	1261	ASN	0	-0.015	-0.001	38.240	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	1262	LEU	0	0.000	0.004	30.759	0.001	0.001	0.000	0.000	0.000	0.000
266	A	1263	LYS	1	0.855	0.911	33.570	0.103	0.103	0.000	0.000	0.000	0.000
267	A	1264	ILE	0	0.045	0.018	26.672	0.004	0.004	0.000	0.000	0.000	0.000
268	A	1265	PRO	0	0.023	-0.009	29.094	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1266	ARG	1	0.779	0.874	30.114	0.112	0.112	0.000	0.000	0.000	0.000
270	A	1267	VAL	0	-0.004	0.003	28.791	0.010	0.010	0.000	0.000	0.000	0.000
271	A	1268	GLY	0	-0.028	-0.004	27.374	0.002	0.002	0.000	0.000	0.000	0.000
272	A	1269	GLY	0	0.006	-0.001	24.055	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	1270	ILE	0	-0.013	-0.013	22.085	0.023	0.023	0.000	0.000	0.000	0.000
274	A	1271	HIS	0	0.019	0.018	20.263	0.022	0.022	0.000	0.000	0.000	0.000
275	A	1272	GLU	-1	-0.809	-0.888	22.859	-0.122	-0.122	0.000	0.000	0.000	0.000
276	A	1273	ALA	0	0.026	0.006	26.318	0.013	0.013	0.000	0.000	0.000	0.000
277	A	1274	LEU	0	-0.008	-0.006	22.669	0.010	0.010	0.000	0.000	0.000	0.000
278	A	1275	LYS	1	0.838	0.923	24.245	0.168	0.168	0.000	0.000	0.000	0.000
279	A	1276	ILE	0	0.012	0.007	27.574	0.012	0.012	0.000	0.000	0.000	0.000
280	A	1277	ALA	0	0.005	0.002	29.363	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1278	ALA	0	-0.024	-0.001	28.343	0.007	0.007	0.000	0.000	0.000	0.000
282	A	1279	PHE	0	0.073	0.035	30.472	0.011	0.011	0.000	0.000	0.000	0.000
283	A	1280	CYS	0	-0.047	-0.031	32.855	0.010	0.010	0.000	0.000	0.000	0.000
284	A	1281	GLN	0	-0.028	-0.010	33.714	0.004	0.004	0.000	0.000	0.000	0.000
285	A	1282	GLU	-1	-0.957	-0.988	30.914	-0.106	-0.106	0.000	0.000	0.000	0.000
286	A	1283	ASN	0	-0.091	-0.051	35.503	0.013	0.013	0.000	0.000	0.000	0.000
287	A	1284	ASP	-1	-0.940	-0.953	38.588	-0.074	-0.074	0.000	0.000	0.000	0.000
288	A	1285	LEU	0	-0.034	-0.002	37.903	0.004	0.004	0.000	0.000	0.000	0.000
289	A	1286	LEU	0	-0.024	-0.019	38.622	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	1287	VAL	0	0.027	0.033	34.196	0.002	0.002	0.000	0.000	0.000	0.000
291	A	1288	TRP	0	-0.033	-0.047	37.327	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	1289	LEU	0	0.005	0.007	32.122	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1290	GLY	0	0.029	0.011	36.106	0.005	0.005	0.000	0.000	0.000	0.000
294	A	1291	GLY	0	0.005	0.000	35.771	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	1292	MET	0	-0.076	-0.051	35.313	0.007	0.007	0.000	0.000	0.000	0.000
296	A	1293	PHE	0	-0.041	-0.021	37.412	0.003	0.003	0.000	0.000	0.000	0.000
297	A	1294	GLU	-1	-0.760	-0.878	32.608	-0.144	-0.144	0.000	0.000	0.000	0.000
298	A	1295	SER	0	0.023	-0.013	31.416	0.003	0.003	0.000	0.000	0.000	0.000
299	A	1296	GLY	0	0.027	-0.015	32.592	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	1297	VAL	0	-0.007	0.001	26.268	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	1298	GLY	0	0.048	0.017	28.436	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	1299	ARG	1	0.739	0.862	30.067	0.150	0.150	0.000	0.000	0.000	0.000
303	A	1300	ALA	0	0.007	0.001	28.649	0.003	0.003	0.000	0.000	0.000	0.000
304	A	1301	LEU	0	0.039	0.023	24.766	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	1302	ASN	0	-0.010	-0.017	27.898	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	1303	LEU	0	-0.020	-0.013	31.159	0.006	0.006	0.000	0.000	0.000	0.000
307	A	1304	GLN	0	-0.004	-0.031	25.033	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	1305	PHE	0	-0.005	0.020	25.894	0.002	0.002	0.000	0.000	0.000	0.000
309	A	1306	ALA	0	0.036	0.015	28.989	0.007	0.007	0.000	0.000	0.000	0.000
310	A	1307	SER	0	-0.034	-0.033	29.511	0.010	0.010	0.000	0.000	0.000	0.000
311	A	1308	GLN	0	0.007	0.016	28.436	0.010	0.010	0.000	0.000	0.000	0.000
312	A	1309	PRO	0	-0.035	-0.023	31.385	0.011	0.011	0.000	0.000	0.000	0.000
313	A	1310	THR	0	0.011	0.000	32.228	0.009	0.009	0.000	0.000	0.000	0.000
314	A	1311	PHE	0	0.000	0.030	31.457	0.009	0.009	0.000	0.000	0.000	0.000
315	A	1312	SER	0	-0.015	-0.005	36.207	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	1313	PHE	0	0.021	-0.007	39.461	0.003	0.003	0.000	0.000	0.000	0.000
317	A	1314	PRO	0	0.004	0.006	40.117	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	1315	GLY	0	0.085	0.048	38.705	0.005	0.005	0.000	0.000	0.000	0.000
319	A	1316	ASP	-1	-0.852	-0.911	39.736	-0.097	-0.097	0.000	0.000	0.000	0.000
320	A	1317	ILE	0	-0.036	-0.019	34.781	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	1318	SER	0	0.017	-0.015	38.665	0.007	0.007	0.000	0.000	0.000	0.000
322	A	1319	ALA	0	0.028	0.015	38.646	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	1320	THR	0	0.025	-0.001	36.426	0.005	0.005	0.000	0.000	0.000	0.000
324	A	1321	GLU	-1	-0.814	-0.921	39.260	-0.125	-0.125	0.000	0.000	0.000	0.000
325	A	1322	ARG	1	0.863	0.942	42.445	0.101	0.101	0.000	0.000	0.000	0.000
326	A	1323	TYR	0	-0.021	-0.013	40.855	0.008	0.008	0.000	0.000	0.000	0.000
327	A	1324	PHE	0	0.032	0.026	38.726	0.005	0.005	0.000	0.000	0.000	0.000
328	A	1325	TYR	0	-0.006	-0.012	42.905	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1326	GLU	-1	-0.801	-0.838	40.031	-0.113	-0.113	0.000	0.000	0.000	0.000
330	A	1327	ASP	-1	-0.679	-0.816	34.602	-0.166	-0.166	0.000	0.000	0.000	0.000
331	A	1328	ILE	0	0.004	-0.010	31.346	0.006	0.006	0.000	0.000	0.000	0.000
332	A	1329	ILE	0	-0.038	0.006	30.091	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	1330	THR	0	-0.049	-0.047	31.214	0.013	0.013	0.000	0.000	0.000	0.000
334	A	1331	GLU	-1	-0.913	-0.944	33.414	-0.166	-0.166	0.000	0.000	0.000	0.000
335	A	1332	PRO	0	-0.019	0.012	35.179	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	1333	PHE	0	-0.022	-0.022	32.319	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	1334	ILE	0	0.000	-0.002	36.996	0.009	0.009	0.000	0.000	0.000	0.000
338	A	1335	LEU	0	-0.012	-0.016	38.974	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	1336	GLU	-1	-0.850	-0.914	40.879	-0.127	-0.127	0.000	0.000	0.000	0.000
340	A	1337	GLN	0	-0.055	-0.043	44.376	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	1338	GLY	0	0.059	0.045	45.275	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1339	THR	0	-0.048	-0.015	40.178	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	1340	MET	0	-0.017	0.013	37.072	0.003	0.003	0.000	0.000	0.000	0.000
344	A	1341	THR	0	0.000	-0.007	34.010	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	1342	VAL	0	-0.017	0.011	29.990	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	1343	PRO	0	0.008	0.018	28.379	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	1344	GLN	0	-0.040	-0.022	27.616	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	1345	GLY	0	0.018	0.007	25.136	0.006	0.006	0.000	0.000	0.000	0.000
349	A	1346	LEU	0	-0.006	-0.002	18.984	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	1347	GLY	0	0.036	0.020	20.564	0.020	0.020	0.000	0.000	0.000	0.000
351	A	1348	ILE	0	-0.022	-0.017	21.261	0.031	0.031	0.000	0.000	0.000	0.000
352	A	1349	GLY	0	-0.018	0.000	24.276	0.030	0.030	0.000	0.000	0.000	0.000
353	A	1350	VAL	0	-0.038	-0.017	26.095	0.026	0.026	0.000	0.000	0.000	0.000
354	A	1351	THR	0	0.026	0.003	26.132	-0.030	-0.030	0.000	0.000	0.000	0.000
355	A	1352	LEU	0	0.013	0.012	26.120	0.021	0.021	0.000	0.000	0.000	0.000
356	A	1353	SER	0	0.019	0.006	29.393	0.002	0.002	0.000	0.000	0.000	0.000
357	A	1354	GLN	0	0.043	0.001	27.829	0.021	0.021	0.000	0.000	0.000	0.000
358	A	1355	THR	0	-0.006	0.003	32.555	0.007	0.007	0.000	0.000	0.000	0.000
359	A	1356	ASN	0	-0.007	-0.021	36.031	0.012	0.012	0.000	0.000	0.000	0.000
360	A	1357	LEU	0	0.014	0.005	30.098	0.006	0.006	0.000	0.000	0.000	0.000
361	A	1358	LEU	0	-0.030	0.007	34.455	0.007	0.007	0.000	0.000	0.000	0.000
362	A	1359	LYS	1	0.763	0.866	36.671	0.120	0.120	0.000	0.000	0.000	0.000
363	A	1360	TYR	0	-0.055	-0.044	37.520	0.008	0.008	0.000	0.000	0.000	0.000
364	A	1361	SER	0	-0.035	-0.029	33.809	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	1362	GLN	0	-0.038	-0.016	34.678	0.011	0.011	0.000	0.000	0.000	0.000
366	A	1363	TYR	0	-0.050	-0.040	25.702	0.005	0.005	0.000	0.000	0.000	0.000
367	A	1364	GLN	0	0.005	-0.005	28.591	0.013	0.013	0.000	0.000	0.000	0.000
368	A	1365	LYS	1	0.830	0.904	21.505	0.201	0.201	0.000	0.000	0.000	0.000
369	A	1366	ILE	0	-0.021	-0.004	23.663	0.015	0.015	0.000	0.000	0.000	0.000
370	A	1367	MET	0	0.030	0.035	15.803	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:998:GLY)